1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol

C18H24F12O3 — CID 58776681

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
SMILESCCC(C)CC(OCOC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F12O3/c1-3-10(2)8-13(15(19,20)21,16(22,23)24)33-9-32-12-6-4-11(5-7-12)14(31,17(25,26)27)18(28,29)30/h10-12,31H,3-9H2,1-2H3
InChIKeyODNBZHVSPKGFFB-UHFFFAOYSA-N
MW516.36 g/mol
LogP6.69
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol (PubChem CID 58776681) has the molecular formula C18H24F12O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
PubChem CID58776681
Molecular FormulaC18H24F12O3
Molecular Weight516.36 g/mol
Exact Mass516.15
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
SMILESCCC(C)CC(OCOC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F12O3/c1-3-10(2)8-13(15(19,20)21,16(22,23)24)33-9-32-12-6-4-11(5-7-12)14(31,17(25,26)27)18(28,29)30/h10-12,31H,3-9H2,1-2H3
InChIKeyODNBZHVSPKGFFB-UHFFFAOYSA-N
XLogP6.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol (CID 58776681) is 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol is CCC(C)CC(OCOC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The InChIKey is ODNBZHVSPKGFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F12O3/c1-3-10(2)8-13(15(19,20)21,16(22,23)24)33-9-32-12-6-4-11(5-7-12)14(31,17(25,26)27)18(28,29)30/h10-12,31H,3-9H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol has a molecular weight of 516.36 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol is sourced from PubChem (CID 58776681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).